2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 171693209

IUPAC2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COCC1CN(CC2CC2)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18(2)16(21)12-22-11-14-8-19(7-13-3-4-13)10-15-5-6-17-20(15)9-14;3-2(4,5)1(6)7/h5-6,13-14H,3-4,7-12H2,1-2H3;(H,6,7)
InChIKeyMHFCBSUJWQWNCC-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.46
Rot. Bonds6

About 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 171693209) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID171693209
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COCC1CN(CC2CC2)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18(2)16(21)12-22-11-14-8-19(7-13-3-4-13)10-15-5-6-17-20(15)9-14;3-2(4,5)1(6)7/h5-6,13-14H,3-4,7-12H2,1-2H3;(H,6,7)
InChIKeyMHFCBSUJWQWNCC-UHFFFAOYSA-N
XLogP1.46
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide
CID 131656833
N,N-dimethyl-2-[[(7R)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide
CID 97463479
2-[[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155836764
7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832312
7-(cyclopropylmethoxymethyl)-5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828201
N,N-dimethyl-2-[[(7S)-5-[(3S)-oxolan-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide
CID 98812514
7-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743188
7-(cyclopropylmethoxymethyl)-5-[(3-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828028
N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 171693884
7-(pyridin-2-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155862056
N-[2-[5-(cyclopentylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839992
(7R)-7-(ethoxymethyl)-5-[[(3S)-oxolan-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124521580

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 171693209) is 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COCC1CN(CC2CC2)Cc2ccnn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MHFCBSUJWQWNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-18(2)16(21)12-22-11-14-8-19(7-13-3-4-13)10-15-5-6-17-20(15)9-14;3-2(4,5)1(6)7/h5-6,13-14H,3-4,7-12H2,1-2H3;(H,6,7).
What are the key properties of 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).